2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H41FO — CID 22384278

About 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384278) has the molecular formula C30H41FO and a molecular weight of 436.66 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22384278
• Molecular Formula: C30H41FO
• Molecular Weight: 436.66 g/mol
• Exact Mass: 436.31
• IUPAC Name: 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCCC1CCC2CC(c3ccc(-c4ccc(OC)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C30H41FO/c1-3-4-5-6-7-8-22-9-10-27-20-26(16-15-25(27)19-22)23-11-13-24(14-12-23)28-17-18-30(32-2)29(31)21-28/h11-14,17-18,21-22,25-27H,3-10,15-16,19-20H2,1-2H3
• InChIKey: MLMGRUFZQMHPHJ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.66
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384278) is 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC2CC(c3ccc(-c4ccc(OC)c(F)c4)cc3)CCC2C1.

What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is MLMGRUFZQMHPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FO/c1-3-4-5-6-7-8-22-9-10-27-20-26(16-15-25(27)19-22)23-11-13-24(14-12-23)28-17-18-30(32-2)29(31)21-28/h11-14,17-18,21-22,25-27H,3-10,15-16,19-20H2,1-2H3.

What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 436.66 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).